CID 384810

Nsc675259

Structural Information

Molecular Formula
C33H25N3O9
SMILES
C1=CC=C(C=C1)C(=O)OCC2C(C3C(O2)OC(O3)(C4=CC=CC=C4)N5C=CC6=C(C=CN=C65)[N+](=O)[O-])OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C33H25N3O9/c37-30(21-10-4-1-5-11-21)41-20-26-27(43-31(38)22-12-6-2-7-13-22)28-32(42-26)45-33(44-28,23-14-8-3-9-15-23)35-19-17-24-25(36(39)40)16-18-34-29(24)35/h1-19,26-28,32H,20H2
InChIKey
IWNLVGSRNLNTIM-UHFFFAOYSA-N
Compound name
[6-benzoyloxy-2-(4-nitropyrrolo[2,3-b]pyridin-1-yl)-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.15906 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.16634 230.9
[M+Na]+ 630.14828 232.3
[M-H]- 606.15178 248.2
[M+NH4]+ 625.19288 232.0
[M+K]+ 646.12222 229.8
[M+H-H2O]+ 590.15632 225.6
[M+HCOO]- 652.15726 244.9
[M+CH3COO]- 666.17291 249.4
[M+Na-2H]- 628.13373 230.9
[M]+ 607.15851 234.9
[M]- 607.15961 234.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.